3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 37 0 0 0 0 0 0 0999 V2000
-2.3398 0.2167 -0.6224 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4722 1.9325 0.0913 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5425 -0.6256 -0.1177 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0911 0.7477 1.2305 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3105 2.2141 -0.5540 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6591 -1.0476 -0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5609 -1.7918 -1.0228 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3605 -1.8200 0.1879 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3879 -0.8047 1.2804 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5001 3.2932 -0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9542 3.1425 -0.4461 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5364 1.0348 0.1241 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8354 1.7458 -0.2641 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3361 0.4556 0.3559 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9822 -1.8669 0.4156 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1519 -2.9629 -0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4719 -3.8633 -0.4948 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8499 -2.7779 -0.6448 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4722 -1.2174 -1.2251 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0580 -1.9244 -1.9876 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5728 -2.8795 0.3735 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7724 -1.4810 1.0442 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7148 -1.7532 -0.6949 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8942 -1.7197 1.6110 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1479 -0.0222 1.1718 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7402 -0.5128 2.1108 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5867 3.2975 1.0537 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9117 4.2294 -0.4275 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5310 3.9920 -0.0634 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0377 3.1210 -1.5393 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7325 2.3265 -1.4707 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4363 2.5891 0.0937 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9104 1.6840 -1.3559 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2434 0.5100 1.4468 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3865 0.2966 0.0882 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0266 -2.0373 0.1296 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9256 -1.8339 1.5098 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8667 -4.6608 -0.8580 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 12 1 0 0 0 0
2 11 1 0 0 0 0
2 13 1 0 0 0 0
3 14 1 0 0 0 0
3 15 1 0 0 0 0
4 12 2 0 0 0 0
5 10 1 0 0 0 0
5 12 1 0 0 0 0
5 31 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 11 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
13 14 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 16 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 17 3 0 0 0 0
17 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl N-[2-(2-prop-2-ynoxyethoxy)ethyl]carbamate
4.2 InChl
InChI=1S/C12H21NO4/c1-5-7-15-9-10-16-8-6-13-11(14)17-12(2,3)4/h1H,6-10H2,2-4H3,(H,13,14)
4.3 InChlKey
WBOOWEAGRWGHMV-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)NCCOCCOCC#C
4.5 lsomeric SMILES
-
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
